Determination of accurate ~1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution ~1H solid state NMR and GIPAW chemical shift calculation

摘要

The accurate ~1H positions of alanine tripeptide, A_3, with anti-parallel and parallel p-sheet structures could be determined by highly resolved ~1H DQMAS solid-state NMR spectra and ~1H chemical shift calculation with gauge-including projector augmented wave calculations.